4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate

C51H43F3N4O3S — CID 10175855

IUPAC4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate
SMILESCc1ccc(/C2=C3C=CC(=[N+]\3C)\C(c3ccc(C)cc3)=c3\cc/c([nH]3)=C(\c3ccc(C)cc3)c3cc(n(C)c3)/C(c3ccc(C)cc3)=C3/C=CC2=N3)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C50H42N4.CHF3O3S/c1-31-7-15-35(16-8-31)47-39-29-46(53(5)30-39)50(38-21-13-34(4)14-22-38)43-26-25-42(52-43)49(37-19-11-33(3)12-20-37)45-28-27-44(54(45)6)48(41-24-23-40(47)51-41)36-17-9-32(2)10-18-36;2-1(3,4)8(5,6)7/h7-30H,1-6H3;(H,5,6,7)/b47-40-,48-44-,49-45-,50-43-;
InChIKeyHFQLCZMALMQVPZ-FNYFICNTSA-N
MW848.99 g/mol
LogP8.93
Rot. Bonds4

About 4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate

4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate (PubChem CID 10175855) has the molecular formula C51H43F3N4O3S and a molecular weight of 848.99 g/mol. Its IUPAC name is 4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate.

Molecular Properties

Compound Name4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate
PubChem CID10175855
Molecular FormulaC51H43F3N4O3S
Molecular Weight848.99 g/mol
Exact Mass848.30
IUPAC Name4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate
SMILESCc1ccc(/C2=C3C=CC(=[N+]\3C)\C(c3ccc(C)cc3)=c3\cc/c([nH]3)=C(\c3ccc(C)cc3)c3cc(n(C)c3)/C(c3ccc(C)cc3)=C3/C=CC2=N3)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C50H42N4.CHF3O3S/c1-31-7-15-35(16-8-31)47-39-29-46(53(5)30-39)50(38-21-13-34(4)14-22-38)43-26-25-42(52-43)49(37-19-11-33(3)12-20-37)45-28-27-44(54(45)6)48(41-24-23-40(47)51-41)36-17-9-32(2)10-18-36;2-1(3,4)8(5,6)7/h7-30H,1-6H3;(H,5,6,7)/b47-40-,48-44-,49-45-,50-43-;
InChIKeyHFQLCZMALMQVPZ-FNYFICNTSA-N
XLogP8.93
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.99
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate with MolForge

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Related Compounds

2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-24-ol
CID 135472049
2,7,12,17-tetrakis(4-methylphenyl)-24-[[2-[[2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-24-yl]methyl]phenyl]methyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
CID 102274438
(1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene
CID 102191314
4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid
CID 24870818
4-[(2Z,7Z,11E,14Z,16Z)-16-amino-17-(4-aminophenyl)-2,7-bis(4-sulfophenyl)-22,23-diaza-21-azanidatetracyclo[16.2.1.13,6.18,11]tricosa-1(20),2,4,6(23),7,9,11,14,16,18-decaen-12-yl]benzenesulfonic acid;ethane;manganese(2+);methanamine;propane
CID 171548388
2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene
CID 135424566
3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline
CID 67838980
ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate
CID 176946223
1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonate
CID 2724575
1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
CID 122181654
2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid
CID 67840169
4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate
CID 155291514

Frequently Asked Questions

What is the IUPAC name of 4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate?
The IUPAC name of 4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate (CID 10175855) is 4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate.
What is the SMILES notation for 4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate?
The canonical SMILES for 4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate is Cc1ccc(/C2=C3C=CC(=[N+]\3C)\C(c3ccc(C)cc3)=c3\cc/c([nH]3)=C(\c3ccc(C)cc3)c3cc(n(C)c3)/C(c3ccc(C)cc3)=C3/C=CC2=N3)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate?
The InChIKey is HFQLCZMALMQVPZ-FNYFICNTSA-N. The full InChI is InChI=1S/C50H42N4.CHF3O3S/c1-31-7-15-35(16-8-31)47-39-29-46(53(5)30-39)50(38-21-13-34(4)14-22-38)43-26-25-42(52-43)49(37-19-11-33(3)12-20-37)45-28-27-44(54(45)6)48(41-24-23-40(47)51-41)36-17-9-32(2)10-18-36;2-1(3,4)8(5,6)7/h7-30H,1-6H3;(H,5,6,7)/b47-40-,48-44-,49-45-,50-43-;.
What are the key properties of 4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate?
4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate has a molecular weight of 848.99 g/mol, XLogP of 8.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,22-dimethyl-2,7,12,17-tetrakis(4-methylphenyl)-4,21,23-triaza-22-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13(22),14,16,18(21),19-undecaene;trifluoromethanesulfonate is sourced from PubChem (CID 10175855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).